![CAS 1272755-87-9 7-(3-BroMophenyl)-5,8-diazaspiro[3.4]octan-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-87-9.gif)
CAS RN: 1272755-87-9
7-(3-BroMophenyl)-5,8-diazaspiro[3.4]octan-6-one
- Product code: SSC-034772
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1272755-87-9 / 6-(3-bromophenyl)-5,8-diazaspiro[3.4]octan-7-one
Basic Information
CAS
1272755-87-9
Multi CAS
No
Molecular Formula
C12H13BrN2O
Molecular Weight
281.150000
Exact Mass
280.021130
SMILES
C1CC2(C1)NC(C(=O)N2)C3=CC(=CC=C3)Br
InChI
InChI=1S/C12H13BrN2O/c13-9-4-1-3-8(7-9)10-11(16)15-12(14-10)5-2-6-12/h1,3-4,7,10,14H,2,5-6H2,(H,15,16)
InChIKey
HZSRQZQNXLVVJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.74
TPSA
41.13
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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